Cutting-Edge Theoretical Studies

Dive into peer-reviewed articles on DFT simulations, reaction mechanisms, and ab initio calculations shaping modern chemical science.

Research Articles

Beyond the Collision: Predicting How Molecules Behave Under Pressure

How scientists are learning to forecast chemical reactions in engines and atmospheres before they even happen using predictive a priori pressure-dependent kinetics.

Victoria Phillips
Oct 11, 2025

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